General Information of the Compound
| Compound ID |
CP0569867
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| Compound Name |
3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C35H39N5O
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| Molecular Weight |
545.731
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| Canonical SMILES |
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(Cc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C35H39N5O/c36-23-29-6-12-34-33(22-29)31(24-37-34)26-39-18-20-40(21-19-39)32-10-8-30(9-11-32)35(41)13-7-27-14-16-38(17-15-27)25-28-4-2-1-3-5-28/h1-6,8-12,22,24,27,37H,7,13-21,25-26H2
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| InChIKey |
NEOYLLZSBNOOOC-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00871, Sodium-dependent serotonin transporter